tert-butyl N-[(3S)-1-bromo-5-methyl-2-oxohexan-3-yl]carbamate

C12H22BrNO3 — CID 11034179

IUPACtert-butyl N-[(3S)-1-bromo-5-methyl-2-oxohexan-3-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)CBr
InChIInChI=1S/C12H22BrNO3/c1-8(2)6-9(10(15)7-13)14-11(16)17-12(3,4)5/h8-9H,6-7H2,1-5H3,(H,14,16)/t9-/m0/s1
InChIKeySUVXZTLARLVLOJ-VIFPVBQESA-N
MW308.22 g/mol
LogP2.89
Rot. Bonds5

About tert-butyl N-[(3S)-1-bromo-5-methyl-2-oxohexan-3-yl]carbamate

tert-butyl N-[(3S)-1-bromo-5-methyl-2-oxohexan-3-yl]carbamate (PubChem CID 11034179) has the molecular formula C12H22BrNO3 and a molecular weight of 308.22 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-bromo-5-methyl-2-oxohexan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-bromo-5-methyl-2-oxohexan-3-yl]carbamate
PubChem CID11034179
Molecular FormulaC12H22BrNO3
Molecular Weight308.22 g/mol
Exact Mass307.08
IUPAC Nametert-butyl N-[(3S)-1-bromo-5-methyl-2-oxohexan-3-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)CBr
InChIInChI=1S/C12H22BrNO3/c1-8(2)6-9(10(15)7-13)14-11(16)17-12(3,4)5/h8-9H,6-7H2,1-5H3,(H,14,16)/t9-/m0/s1
InChIKeySUVXZTLARLVLOJ-VIFPVBQESA-N
XLogP2.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-4-bromo-3-oxobutan-2-yl]carbamate
CID 15284066
tert-butyl N-(1-cyclopropyl-2-oxopropyl)carbamate
CID 70810981
tert-butyl N-(5-bromo-4-oxopentan-2-yl)carbamate
CID 104700784
tert-butyl N-((2R)-4-bromo-3-oxobutan-2-yl)carbamate
CID 146049642
tert-butyl N-((2S)-5-bromo-4-oxopentan-2-yl)carbamate
CID 165914534
tert-butyl N-[(3R)-1-bromo-5-methyl-2-oxohexan-3-yl]carbamate
CID 14542189
tert-butyl N-[(3S)-1-bromo-4-methyl-2-oxopentan-3-yl]carbamate
CID 15284065
tert-butyl N-[(3S)-1-bromo-4,4-dimethyl-2-oxopentan-3-yl]carbamate
CID 145915588
tert-butyl N-[(3R)-1-bromo-4,4-dimethyl-2-oxopentan-3-yl]carbamate
CID 154575287
tert-butyl N-[(3R)-1-bromo-2-oxopentan-3-yl]carbamate
CID 155820439
tert-butyl N-((3S)-1-bromo-2-oxopentan-3-yl)carbamate
CID 155943999
Tert-butyl n-[(3s)-1-bromo-2-oxohexan-3-yl]carbamate
CID 155944000

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-bromo-5-methyl-2-oxohexan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-bromo-5-methyl-2-oxohexan-3-yl]carbamate (CID 11034179) is tert-butyl N-[(3S)-1-bromo-5-methyl-2-oxohexan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-bromo-5-methyl-2-oxohexan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-bromo-5-methyl-2-oxohexan-3-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)CBr.
What is the InChIKey of tert-butyl N-[(3S)-1-bromo-5-methyl-2-oxohexan-3-yl]carbamate?
The InChIKey is SUVXZTLARLVLOJ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H22BrNO3/c1-8(2)6-9(10(15)7-13)14-11(16)17-12(3,4)5/h8-9H,6-7H2,1-5H3,(H,14,16)/t9-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-bromo-5-methyl-2-oxohexan-3-yl]carbamate?
tert-butyl N-[(3S)-1-bromo-5-methyl-2-oxohexan-3-yl]carbamate has a molecular weight of 308.22 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-bromo-5-methyl-2-oxohexan-3-yl]carbamate is sourced from PubChem (CID 11034179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).